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NCID-ZINC04823133

 MMsINC code: MMs02409861
Type: Tautomer
Formula: C25H29N3
SMILES:   n1c2c(CCCCC2)c(N2CCN(CC2)c2ccccc2C)c2c1cccc2
InChI:   InChI=1/C25H29N3/c1-19-9-5-8-14-24(19)27-15-17-28(18-16-27)25-20-10-3-2-4-12-22(20)26-23-13-7-6-11-21(23)25/h5-9,11,13-14H,2-4,10,12,15-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=255.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.528 g/mol  logS: -5.53592  SlogP: 5.13866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054273  Sterimol/B1: 3.45896  Sterimol/B2: 3.72703  Sterimol/B3: 5.50954
  Sterimol/B4: 6.81267  Sterimol/L: 16.5656 
 
 Surface and Volume Properties
  Accessible surface: 630.752  Positive charged surface: 432.05  Negative charged surface: 195.072  Volume: 385.375
  Hydrophobic surface: 594.806  Hydrophilic surface: 35.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02409860
NCID-ZINC04823133